Author Topic: The distribution of wave functions  (Read 80 times)

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Offline Crystal2016

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The distribution of wave functions
« on: August 9, 2018, 15:16 »
Dear sir,
The Brock state of the band crossing the Fermi level in a nanoribbon at the gamma point is calculated. It is found that when the width of the nanoribbon  is reduced, this band still exists,  but although the distribution of wave functions of other atoms is the same, there is no wave function distributed over an edge atom and its nearest atoms.  So, can it be said that the orbitals of these atoms do not contribute to this band?  What could cause this phenomenon?  Is  it relate to the electron transfer? Are these two bands the same band? In ATK, what other analyses are helpful to explore the causes of this phenomenon? Thank you!

Offline Petr Khomyakov

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Re: The distribution of wave functions
« Reply #1 on: August 14, 2018, 10:30 »
So, can it be said that the orbitals of these atoms do not contribute to this band?

I would say 'yes'.

In ATK, what other analyses are helpful to explore the causes of this phenomenon?

In QuantumATK, there exists a FatBandStructure analysis object for this kind of analysis, also see the detailed description in the manual at https://docs.quantumwise.com/manual/Types/FatBandstructure/FatBandstructure.html.